David A. Hrovat
Affiliations: | Chemistry | University of North Texas, Denton, TX, United States |
Area:
Computational chemistryWebsite:
http://chemistry.unt.edu/people/dave-hrovatGoogle:
"David A. Hrovat"Mean distance: 7.78 | S | N | B | C | P |
Parents
Sign in to add mentor| Nicholas J. Turro | grad student | 1984 | Columbia | |
| (I. Adiabatic photodissociation of aromatic endoperoxide ; II. Biradical and radical pair dynamics in liquid crystalline solvents ; III. Laser flash photo photoysis-transient absorption studies of substitute 2H-azirines) | ||||
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Publications
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| Yang Z, Hrovat DA, Hou GL, et al. (2019) Negative Ion Photoelectron Spectroscopy Confirms the Prediction of a Singlet Ground State for the 1,8-Naphthoquinone Diradical. The Journal of Physical Chemistry. A |
| Ghosh S, Hollingsworth N, Warren M, et al. (2019) Hydrogenase biomimics containing redox-active ligands: Fe(CO)(μ-edt)(κ-bpcd) with electron-acceptor 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione (bpcd) as a potential [Fe-S] surrogate. Dalton Transactions (Cambridge, England : 2003) |
| Hrovat DA, Wang XB, Borden WT. (2018) Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singlet. Journal of Computational Chemistry |
| Mukherjee A, Hrovat DA, Richmond MG, et al. (2018) A new diphosphine-carbonyl complex of ruthenium: an efficient precursor for C-C and C-N bond coupling catalysis. Dalton Transactions (Cambridge, England : 2003) |
| Yang Z, Hrovat DA, Hou GL, et al. (2018) Negative Ion Photoelectron Spectroscopy Confirms the Prediction of the Relative Energies of the Low-Lying Electronic States of 2,7- Napthoquinone. The Journal of Physical Chemistry. A |
| Hrovat DA, Wang X, Borden WT. (2018) Calculations of the relative energies of the low-lying electronic states of 2,7-naphthoquinodimethane and 2,7-naphthoquinone. Substitution of oxygen for CH2 is predicted to increase the singlet-triplet energy difference (ΔE ST ) Journal of Physical Organic Chemistry. 31: e3824 |
| Mitra M, Nimir H, Hrovat DA, et al. (2017) Catalytic C-H oxidations by nonheme mononuclear Fe(II) complexes of two pentadentate ligands: Evidence for an Fe(IV) oxo intermediate Journal of Molecular Catalysis a: Chemical. 426: 350-356 |
| Hou GL, Chen B, Transue WJ, et al. (2016) Negative ion photoelectron spectroscopy of PN: electron affinity and electronic structures of PN˙. Chemical Science. 7: 4667-4675 |
| Hrovat DA, Hou GL, Chen B, et al. (2016) Negative ion photoelectron spectroscopy confirms the prediction that carbon trioxide (CO) has a singlet ground state. Chemical Science. 7: 1142-1150 |
| Hou GL, Chen B, Transue WJ, et al. (2016) A Joint Experimental and Computational Study of the Negative Ion Photoelectron Spectroscopy of the 1-Phospha-2,3,4-triazolate Anion, HCPN3(.) The Journal of Physical Chemistry. A |